element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB3C5_oP36_62_c_cd_3cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3434', '0.73827217', '0.93223386', '0.44636425', '0.81345086', '0.28763649', '0.43653298', '0.30096109', '0.91243247', '0.58704225', '0.92234284', '0.34905828', '0.32838496', '0.42003807', '0.38640389', '0.31798948', '0.55304922', '0.94277441', '0.30113231'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.44636425 0.25 0.81345086] [0.28763649 0.25 0.43653298] [0.42003807 0.38640389 0.31798948] [0.30096109 0.25 0.91243247] [0.58704225 0.25 0.92234284] [0.34905828 0.25 0.32838496] [0.55304922 0.94277441 0.30113231]] spacegroup = 62 cell = [[8.3434, 0, 0], [0, 6.1597, 0], [0, 0, 7.778]] ========================================= Step Time Energy fmax BFGS: 0 14:16:46 -22.059529 157.7016 BFGS: 1 14:16:46 -83.575694 74.9482 BFGS: 2 14:16:47 -103.471267 103.7685 BFGS: 3 14:16:47 -104.250157 145.5728 BFGS: 4 14:16:47 -117.873000 84.8667 BFGS: 5 14:16:47 -139.076613 78.7018 BFGS: 6 14:16:47 -160.100257 18.1828 BFGS: 7 14:16:47 -165.748217 12.6287 BFGS: 8 14:16:47 -171.994229 10.9207 BFGS: 9 14:16:48 -179.310302 12.9513 BFGS: 10 14:16:48 -187.383098 12.5707 BFGS: 11 14:16:49 -192.942993 8.1736 BFGS: 12 14:16:49 -194.376259 12.5435 BFGS: 13 14:16:49 -196.198558 7.4267 BFGS: 14 14:16:49 -197.137983 3.6950 BFGS: 15 14:16:49 -197.768173 2.7582 BFGS: 16 14:16:50 -198.459580 3.7290 BFGS: 17 14:16:50 -199.163768 3.7392 BFGS: 18 14:16:50 -199.818441 3.9985 BFGS: 19 14:16:50 -200.375250 5.8800 BFGS: 20 14:16:50 -200.844176 7.5514 BFGS: 21 14:16:51 -201.268976 8.9922 BFGS: 22 14:16:51 -201.686188 10.2287 BFGS: 23 14:16:51 -202.115301 11.2991 BFGS: 24 14:16:52 -202.558358 12.2443 BFGS: 25 14:16:52 -203.012213 13.0887 BFGS: 26 14:16:52 -203.471650 13.8441 BFGS: 27 14:16:53 -203.932644 14.5246 BFGS: 28 14:16:53 -204.390785 15.1257 BFGS: 29 14:16:53 -204.843028 15.6524 BFGS: 30 14:16:54 -205.287092 16.1034 BFGS: 31 14:16:54 -205.722175 16.4872 BFGS: 32 14:16:55 -206.148808 16.8116 BFGS: 33 14:16:55 -206.567747 17.0839 BFGS: 34 14:16:55 -206.980734 17.3143 BFGS: 35 14:16:56 -207.388891 17.5019 BFGS: 36 14:16:56 -207.792244 17.6577 BFGS: 37 14:16:57 -208.193085 17.7813 BFGS: 38 14:16:57 -208.592638 17.8787 BFGS: 39 14:16:57 -208.992176 17.9484 BFGS: 40 14:16:58 -209.393595 17.9939 BFGS: 41 14:16:58 -209.800425 18.0162 BFGS: 42 14:16:58 -210.218193 18.0102 BFGS: 43 14:16:59 -210.647880 17.9780 BFGS: 44 14:16:59 -211.091723 17.9225 BFGS: 45 14:17:00 -211.552536 17.8421 BFGS: 46 14:17:00 -212.032608 17.7364 BFGS: 47 14:17:00 -212.532342 17.6046 BFGS: 48 14:17:01 -213.052707 17.4465 BFGS: 49 14:17:02 -213.594181 17.2609 BFGS: 50 14:17:02 -214.156948 17.0469 BFGS: 51 14:17:03 -214.741496 16.8051 BFGS: 52 14:17:03 -215.346185 16.5318 BFGS: 53 14:17:04 -215.969867 16.2261 BFGS: 54 14:17:04 -216.611083 15.8870 BFGS: 55 14:17:05 -217.268204 15.5140 BFGS: 56 14:17:05 -217.939735 15.1070 BFGS: 57 14:17:05 -218.624923 14.6696 BFGS: 58 14:17:06 -219.321906 14.2006 BFGS: 59 14:17:06 -220.031551 13.7036 BFGS: 60 14:17:07 -220.756014 13.1831 BFGS: 61 14:17:07 -221.498796 12.6484 BFGS: 62 14:17:07 -222.267459 12.1098 BFGS: 63 14:17:08 -223.073696 11.5798 BFGS: 64 14:17:08 -223.932810 11.0672 BFGS: 65 14:17:09 -224.859608 10.5725 BFGS: 66 14:17:09 -225.866756 10.0977 BFGS: 67 14:17:09 -226.964789 9.6358 BFGS: 68 14:17:09 -228.164750 9.1758 BFGS: 69 14:17:10 -229.476767 8.8284 BFGS: 70 14:17:10 -230.913177 8.5604 BFGS: 71 14:17:11 -232.489856 8.2990 BFGS: 72 14:17:11 -234.232521 8.0260 BFGS: 73 14:17:11 -236.163792 7.8954 BFGS: 74 14:17:12 -238.318991 7.9720 BFGS: 75 14:17:12 -240.735391 8.0382 BFGS: 76 14:17:12 -243.483005 8.1150 BFGS: 77 14:17:13 -246.637691 8.1811 BFGS: 78 14:17:13 -250.313882 8.2462 BFGS: 79 14:17:13 -254.660429 8.3039 BFGS: 80 14:17:13 -259.845515 8.4590 BFGS: 81 14:17:13 -266.012530 8.9488 BFGS: 82 14:17:14 -273.076604 8.4617 BFGS: 83 14:17:14 -278.925877 8.5562 BFGS: 84 14:17:14 -281.219099 8.5894 BFGS: 85 14:17:14 -283.078540 8.5826 BFGS: 86 14:17:15 -284.834206 8.6007 BFGS: 87 14:17:15 -286.587084 9.4467 BFGS: 88 14:17:15 -288.328679 10.9792 BFGS: 89 14:17:16 -290.042039 12.7680 BFGS: 90 14:17:16 -291.681296 14.7347 BFGS: 91 14:17:16 -293.225589 16.6947 BFGS: 92 14:17:17 -294.675681 18.4498 BFGS: 93 14:17:17 -296.079689 20.0508 BFGS: 94 14:17:17 -297.439428 21.5869 BFGS: 95 14:17:18 -298.803611 23.2213 BFGS: 96 14:17:18 -300.167536 24.9335 BFGS: 97 14:17:18 -301.527212 26.7135 BFGS: 98 14:17:19 -302.893293 28.5568 BFGS: 99 14:17:19 -304.252777 30.4792 BFGS: 100 14:17:20 -305.693606 32.5583 BFGS: 101 14:17:20 -307.112684 34.6950 BFGS: 102 14:17:20 -308.576340 36.9637 BFGS: 103 14:17:21 -310.043328 39.4596 BFGS: 104 14:17:21 -311.555024 42.2935 BFGS: 105 14:17:21 -313.186770 45.6110 BFGS: 106 14:17:22 -315.070532 49.3803 BFGS: 107 14:17:22 -317.087814 52.5314 BFGS: 108 14:17:22 -320.121699 55.9172 BFGS: 109 14:17:23 -322.938512 58.6315 BFGS: 110 14:17:23 -329.254795 63.0418 BFGS: 111 14:17:23 -335.168751 65.8874 BFGS: 112 14:17:23 -341.835829 69.8054 BFGS: 113 14:17:24 -347.666356 72.0885 BFGS: 114 14:17:24 -352.875470 74.0910 BFGS: 115 14:17:24 -355.385617 74.4939 BFGS: 116 14:17:24 -357.676043 75.6119 BFGS: 117 14:17:25 -360.362002 75.2794 BFGS: 118 14:17:25 -363.269719 75.2420 BFGS: 119 14:17:25 -366.426122 73.9288 BFGS: 120 14:17:25 -369.946529 72.1782 BFGS: 121 14:17:26 -373.640061 69.7049 BFGS: 122 14:17:26 -377.842346 66.5106 BFGS: 123 14:17:27 -382.489385 62.4745 BFGS: 124 14:17:27 -388.718842 55.6118 BFGS: 125 14:17:27 -393.728153 47.6030 BFGS: 126 14:17:28 -398.180471 39.3637 BFGS: 127 14:17:28 -402.511590 33.2192 BFGS: 128 14:17:29 -406.815319 33.9364 BFGS: 129 14:17:29 -411.035686 36.4943 BFGS: 130 14:17:30 -415.140349 39.2548 BFGS: 131 14:17:30 -418.832526 42.2554 BFGS: 132 14:17:30 -421.032355 44.8353 BFGS: 133 14:17:31 -422.627914 38.6622 BFGS: 134 14:17:31 -424.868077 38.0405 BFGS: 135 14:17:31 -427.156548 31.2000 BFGS: 136 14:17:31 -429.556839 26.3820 BFGS: 137 14:17:32 -432.149165 20.0139 BFGS: 138 14:17:32 -435.227417 15.8856 BFGS: 139 14:17:33 -438.373889 14.7388 BFGS: 140 14:17:33 -441.631974 15.1853 BFGS: 141 14:17:33 -445.072546 15.4977 BFGS: 142 14:17:34 -447.657689 15.6248 BFGS: 143 14:17:34 -449.907583 17.7730 BFGS: 144 14:17:34 -452.048086 20.2165 BFGS: 145 14:17:35 -454.147650 22.8772 BFGS: 146 14:17:36 -456.220648 25.7098 BFGS: 147 14:17:36 -458.259303 28.5778 BFGS: 148 14:17:37 -460.238569 31.2472 BFGS: 149 14:17:37 -462.034165 33.2597 BFGS: 150 14:17:37 -463.560823 34.3355 BFGS: 151 14:17:38 -464.954069 35.0378 BFGS: 152 14:17:38 -466.300774 35.6910 BFGS: 153 14:17:39 -467.624144 36.3844 BFGS: 154 14:17:39 -468.929777 37.0751 BFGS: 155 14:17:40 -470.219475 37.7701 BFGS: 156 14:17:40 -471.497447 38.4188 BFGS: 157 14:17:41 -472.768118 39.0335 BFGS: 158 14:17:41 -474.037454 39.5761 BFGS: 159 14:17:42 -475.312520 40.0662 BFGS: 160 14:17:42 -476.598899 40.4710 BFGS: 161 14:17:42 -477.905435 40.7897 BFGS: 162 14:17:43 -479.230725 41.0219 BFGS: 163 14:17:43 -480.558308 41.2445 BFGS: 164 14:17:44 -481.866373 41.5998 BFGS: 165 14:17:44 -483.166768 41.9388 BFGS: 166 14:17:45 -484.466402 42.3900 BFGS: 167 14:17:45 -485.768549 42.7461 BFGS: 168 14:17:45 -487.070783 43.2328 BFGS: 169 14:17:46 -488.316545 43.4044 BFGS: 170 14:17:46 -489.506808 43.8760 BFGS: 171 14:17:47 -490.638946 43.7116 BFGS: 172 14:17:47 -491.734195 44.2028 BFGS: 173 14:17:48 -492.789560 43.8620 BFGS: 174 14:17:48 -493.822036 44.0664 BFGS: 175 14:17:49 -494.831723 43.8470 BFGS: 176 14:17:49 -495.828023 43.7876 BFGS: 177 14:17:50 -496.814480 43.5803 BFGS: 178 14:17:50 -497.795390 43.4069 BFGS: 179 14:17:50 -498.773544 43.1685 BFGS: 180 14:17:51 -499.751589 42.9306 BFGS: 181 14:17:51 -500.731651 42.6566 BFGS: 182 14:17:51 -501.715434 42.3743 BFGS: 183 14:17:51 -502.704549 42.0676 BFGS: 184 14:17:52 -503.700111 41.7503 BFGS: 185 14:17:52 -504.703401 41.4136 BFGS: 186 14:17:52 -505.715334 41.0695 BFGS: 187 14:17:53 -506.738275 40.6913 BFGS: 188 14:17:54 -507.771221 40.3132 BFGS: 189 14:17:54 -508.814545 39.9139 BFGS: 190 14:17:55 -509.869654 39.5066 BFGS: 191 14:17:55 -510.935054 39.0811 BFGS: 192 14:17:56 -512.013115 38.6411 BFGS: 193 14:17:56 -513.100929 38.1872 BFGS: 194 14:17:57 -514.202712 37.7094 BFGS: 195 14:17:57 -515.311554 37.2309 BFGS: 196 14:17:57 -516.436248 36.7038 BFGS: 197 14:17:57 -517.562657 36.2034 BFGS: 198 14:17:58 -518.707613 35.6189 BFGS: 199 14:17:58 -519.848533 35.0950 BFGS: 200 14:17:59 -521.010135 34.4595 BFGS: 201 14:17:59 -522.164616 33.8959 BFGS: 202 14:17:59 -523.333929 33.2472 BFGS: 203 14:18:00 -524.499829 32.6284 BFGS: 204 14:18:00 -525.676071 31.9808 BFGS: 205 14:18:01 -526.851783 31.3268 BFGS: 206 14:18:02 -528.035441 30.6844 BFGS: 207 14:18:02 -529.216289 30.0095 BFGS: 208 14:18:03 -530.395637 29.3903 BFGS: 209 14:18:03 -531.568828 28.7002 BFGS: 210 14:18:04 -532.747145 28.1366 BFGS: 211 14:18:04 -533.915794 27.4405 BFGS: 212 14:18:05 -535.090654 26.9424 BFGS: 213 14:18:05 -536.251521 26.2683 BFGS: 214 14:18:06 -537.418316 25.8028 BFGS: 215 14:18:06 -538.572171 25.1936 BFGS: 216 14:18:06 -539.730232 24.7370 BFGS: 217 14:18:07 -540.879471 24.2032 BFGS: 218 14:18:07 -542.032263 23.7676 BFGS: 219 14:18:08 -543.181554 23.2989 BFGS: 220 14:18:08 -544.335547 22.9027 BFGS: 221 14:18:09 -545.494555 22.5026 BFGS: 222 14:18:09 -546.646101 22.1668 BFGS: 223 14:18:10 -547.760369 21.8534 BFGS: 224 14:18:10 -548.836272 21.6080 BFGS: 225 14:18:11 -549.875488 21.4389 BFGS: 226 14:18:11 -550.880280 21.8619 BFGS: 227 14:18:12 -551.852946 22.2430 BFGS: 228 14:18:12 -552.800688 22.6126 BFGS: 229 14:18:13 -553.726978 22.8947 BFGS: 230 14:18:13 -554.644434 23.2224 BFGS: 231 14:18:14 -555.553002 23.4022 BFGS: 232 14:18:14 -556.468586 23.7112 BFGS: 233 14:18:15 -557.385980 23.8195 BFGS: 234 14:18:15 -558.320343 24.0834 BFGS: 235 14:18:16 -559.265465 24.1788 BFGS: 236 14:18:16 -560.232548 24.3797 BFGS: 237 14:18:17 -561.218872 24.4821 BFGS: 238 14:18:17 -562.229656 24.6379 BFGS: 239 14:18:18 -563.261295 24.7365 BFGS: 240 14:18:18 -564.317157 24.8626 BFGS: 241 14:18:18 -565.395713 24.9557 BFGS: 242 14:18:18 -566.496359 25.0614 BFGS: 243 14:18:19 -567.616710 25.1535 BFGS: 244 14:18:19 -568.754193 25.2444 BFGS: 245 14:18:19 -569.905377 25.3288 BFGS: 246 14:18:19 -571.066276 25.4052 BFGS: 247 14:18:20 -572.232954 25.4766 BFGS: 248 14:18:21 -573.401069 25.5324 BFGS: 249 14:18:21 -574.567276 25.5811 BFGS: 250 14:18:21 -575.728262 25.6066 BFGS: 251 14:18:22 -576.881829 25.6186 BFGS: 252 14:18:22 -578.026168 25.6123 BFGS: 253 14:18:23 -579.160914 25.5783 BFGS: 254 14:18:23 -580.286143 25.5239 BFGS: 255 14:18:23 -581.402572 25.4555 BFGS: 256 14:18:24 -582.510064 25.3490 BFGS: 257 14:18:24 -583.610356 25.2231 BFGS: 258 14:18:25 -584.702815 25.0655 BFGS: 259 14:18:26 -585.788068 24.8821 BFGS: 260 14:18:26 -586.866281 24.6692 BFGS: 261 14:18:27 -587.937246 24.4285 BFGS: 262 14:18:27 -589.000515 24.1565 BFGS: 263 14:18:28 -590.056269 23.8644 BFGS: 264 14:18:28 -591.100518 23.5118 BFGS: 265 14:18:29 -592.132900 23.1459 BFGS: 266 14:18:29 -593.150643 22.7143 BFGS: 267 14:18:30 -594.152519 22.2621 BFGS: 268 14:18:30 -595.134826 21.7362 BFGS: 269 14:18:31 -596.095219 21.1781 BFGS: 270 14:18:31 -597.028856 20.5325 BFGS: 271 14:18:31 -597.932220 19.8367 BFGS: 272 14:18:32 -598.798553 19.0267 BFGS: 273 14:18:32 -599.621280 18.1328 BFGS: 274 14:18:32 -600.390911 17.0668 BFGS: 275 14:18:33 -601.096620 15.8236 BFGS: 276 14:18:33 -601.725677 14.1526 BFGS: 277 14:18:34 -602.171715 12.4226 BFGS: 278 14:18:35 -602.504765 11.3178 BFGS: 279 14:18:35 -602.906010 10.3049 BFGS: 280 14:18:36 -603.247910 9.6646 BFGS: 281 14:18:36 -603.575827 9.5311 BFGS: 282 14:18:37 -603.903199 9.6923 BFGS: 283 14:18:37 -604.232006 9.6692 BFGS: 284 14:18:37 -604.558596 9.4440 BFGS: 285 14:18:37 -604.875416 9.0263 BFGS: 286 14:18:38 -605.173351 8.6167 BFGS: 287 14:18:38 -605.443906 8.5744 BFGS: 288 14:18:39 -605.680402 8.4657 BFGS: 289 14:18:39 -605.876954 8.2713 BFGS: 290 14:18:40 -606.031316 7.9740 BFGS: 291 14:18:40 -606.150558 7.5238 BFGS: 292 14:18:41 -606.236798 7.0283 BFGS: 293 14:18:41 -606.346659 6.4315 BFGS: 294 14:18:42 -606.496803 6.7128 BFGS: 295 14:18:42 -606.879642 6.4344 BFGS: 296 14:18:43 -607.102492 6.2071 BFGS: 297 14:18:43 -607.242170 6.2053 BFGS: 298 14:18:44 -607.473912 6.5133 BFGS: 299 14:18:44 -607.636943 6.7501 BFGS: 300 14:18:45 -607.797510 7.7388 BFGS: 301 14:18:45 -607.979440 9.3951 BFGS: 302 14:18:45 -608.196790 11.1679 BFGS: 303 14:18:46 -608.460402 12.8951 BFGS: 304 14:18:46 -608.781671 14.4073 BFGS: 305 14:18:46 -609.158081 15.5022 BFGS: 306 14:18:47 -609.566830 15.8171 BFGS: 307 14:18:47 -609.916138 15.3785 BFGS: 308 14:18:48 -610.243990 14.4510 BFGS: 309 14:18:48 -610.562479 13.1846 BFGS: 310 14:18:49 -610.883286 11.6384 BFGS: 311 14:18:49 -611.202468 10.0616 BFGS: 312 14:18:50 -611.437143 8.7925 BFGS: 313 14:18:50 -611.653910 8.1301 BFGS: 314 14:18:50 -611.954000 7.5695 BFGS: 315 14:18:51 -612.262401 7.1770 BFGS: 316 14:18:51 -612.472953 7.4060 BFGS: 317 14:18:52 -612.684427 7.4513 BFGS: 318 14:18:52 -612.836113 8.3148 BFGS: 319 14:18:52 -612.970416 8.9381 BFGS: 320 14:18:53 -613.097319 9.6089 BFGS: 321 14:18:53 -613.221525 10.1727 BFGS: 322 14:18:53 -613.345919 10.7773 BFGS: 323 14:18:54 -613.471865 11.3236 BFGS: 324 14:18:54 -613.600198 11.9112 BFGS: 325 14:18:55 -613.730884 12.4670 BFGS: 326 14:18:55 -613.863307 13.0571 BFGS: 327 14:18:55 -613.992897 13.7963 BFGS: 328 14:18:56 -614.222778 13.5328 BFGS: 329 14:18:56 -614.397240 13.7196 BFGS: 330 14:18:57 -614.592496 13.8886 BFGS: 331 14:18:57 -614.860183 13.6245 BFGS: 332 14:18:57 -615.306504 11.8999 BFGS: 333 14:18:58 -615.642011 11.0109 BFGS: 334 14:18:58 -615.997384 10.7532 BFGS: 335 14:18:58 -616.369753 10.6656 BFGS: 336 14:18:59 -616.754535 10.7557 BFGS: 337 14:18:59 -617.148627 11.1913 BFGS: 338 14:19:00 -617.550260 11.6457 BFGS: 339 14:19:00 -617.957269 12.1123 BFGS: 340 14:19:01 -618.368222 12.5942 BFGS: 341 14:19:01 -618.781661 13.0873 BFGS: 342 14:19:01 -619.196647 13.5952 BFGS: 343 14:19:02 -619.614027 14.1177 BFGS: 344 14:19:02 -620.032889 14.6565 BFGS: 345 14:19:02 -620.452793 15.2087 BFGS: 346 14:19:02 -620.873356 15.7764 BFGS: 347 14:19:03 -621.294328 16.3604 BFGS: 348 14:19:03 -621.737896 17.2330 BFGS: 349 14:19:04 -622.168650 17.8455 BFGS: 350 14:19:04 -622.620004 18.3233 BFGS: 351 14:19:04 -623.071263 18.7818 BFGS: 352 14:19:05 -623.559731 19.4031 BFGS: 353 14:19:05 -624.070631 19.8695 BFGS: 354 14:19:06 -624.625408 20.4600 BFGS: 355 14:19:06 -625.206779 20.7905 BFGS: 356 14:19:06 -625.767922 20.9907 BFGS: 357 14:19:07 -626.441783 21.4709 BFGS: 358 14:19:07 -627.159610 21.9051 BFGS: 359 14:19:08 -627.929920 22.2774 BFGS: 360 14:19:08 -628.756209 22.6319 BFGS: 361 14:19:09 -629.639386 22.9130 BFGS: 362 14:19:10 -630.585292 23.2003 BFGS: 363 14:19:10 -631.591693 23.4013 BFGS: 364 14:19:11 -632.664297 23.5903 BFGS: 365 14:19:11 -633.801523 23.6924 BFGS: 366 14:19:12 -635.007049 23.7704 BFGS: 367 14:19:12 -636.278883 23.7635 BFGS: 368 14:19:13 -637.621331 23.7467 BFGS: 369 14:19:13 -639.030047 23.6411 BFGS: 370 14:19:14 -640.506202 23.5277 BFGS: 371 14:19:14 -642.045879 23.3179 BFGS: 372 14:19:15 -643.644614 23.1151 BFGS: 373 14:19:15 -645.294457 22.8106 BFGS: 374 14:19:16 -646.990472 22.5390 BFGS: 375 14:19:16 -648.721920 22.1468 BFGS: 376 14:19:17 -650.473167 21.8423 BFGS: 377 14:19:17 -652.225408 21.3494 BFGS: 378 14:19:18 -653.962163 21.1850 BFGS: 379 14:19:18 -655.706447 21.5700 BFGS: 380 14:19:19 -657.477836 20.8763 BFGS: 381 14:19:19 -659.179463 20.2907 BFGS: 382 14:19:19 -660.812159 19.7415 BFGS: 383 14:19:20 -662.384759 19.2128 BFGS: 384 14:19:20 -663.904545 18.7042 BFGS: 385 14:19:21 -665.378232 18.2258 BFGS: 386 14:19:21 -666.810575 17.9388 BFGS: 387 14:19:21 -668.207579 17.9090 BFGS: 388 14:19:22 -669.571660 17.8616 BFGS: 389 14:19:22 -670.906698 17.8250 BFGS: 390 14:19:23 -672.216521 17.7741 BFGS: 391 14:19:23 -673.504297 17.7343 BFGS: 392 14:19:24 -674.772590 17.6777 BFGS: 393 14:19:24 -676.024077 17.6346 BFGS: 394 14:19:25 -677.260965 17.5715 BFGS: 395 14:19:25 -678.484756 17.5269 BFGS: 396 14:19:26 -679.697579 17.4571 BFGS: 397 14:19:26 -680.901111 17.4102 BFGS: 398 14:19:27 -682.095947 17.3356 BFGS: 399 14:19:27 -683.284465 17.2889 BFGS: 400 14:19:28 -684.466834 17.2065 BFGS: 401 14:19:28 -685.643156 17.1476 BFGS: 402 14:19:29 -686.817328 17.0816 BFGS: 403 14:19:30 -687.989929 17.0175 BFGS: 404 14:19:31 -689.162037 16.9555 BFGS: 405 14:19:31 -690.334425 16.8843 BFGS: 406 14:19:32 -691.508602 16.8227 BFGS: 407 14:19:32 -692.684230 16.7523 BFGS: 408 14:19:32 -693.863728 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BFGS: 714 14:21:58 -1057.949482 22.7788 BFGS: 715 14:21:58 -1059.430024 22.6605 BFGS: 716 14:21:59 -1060.924936 22.5191 BFGS: 717 14:21:59 -1062.436026 22.3552 BFGS: 718 14:22:00 -1063.964942 22.1536 BFGS: 719 14:22:00 -1065.507695 21.9408 BFGS: 720 14:22:00 -1067.065570 21.6925 BFGS: 721 14:22:01 -1068.643766 21.4508 BFGS: 722 14:22:01 -1070.161290 21.8606 BFGS: 723 14:22:02 -1071.615918 22.2844 BFGS: 724 14:22:02 -1073.015581 22.7039 BFGS: 725 14:22:03 -1074.367829 23.1279 BFGS: 726 14:22:03 -1075.677214 23.5397 BFGS: 727 14:22:03 -1076.949315 23.9401 BFGS: 728 14:22:04 -1078.188213 24.3307 BFGS: 729 14:22:04 -1079.397475 24.7035 BFGS: 730 14:22:05 -1080.579654 25.0637 BFGS: 731 14:22:05 -1081.738000 25.4048 BFGS: 732 14:22:06 -1082.873783 25.7434 BFGS: 733 14:22:06 -1083.988875 26.0778 BFGS: 734 14:22:07 -1085.084470 26.3966 BFGS: 735 14:22:07 -1086.161206 26.7061 BFGS: 736 14:22:08 -1087.219317 27.0097 BFGS: 737 14:22:08 -1088.259428 27.4486 BFGS: 738 14:22:09 -1089.281666 28.1717 BFGS: 739 14:22:09 -1090.286007 28.8683 BFGS: 740 14:22:09 -1091.273280 29.5469 BFGS: 741 14:22:10 -1092.243227 30.1834 BFGS: 742 14:22:10 -1093.196433 30.7966 BFGS: 743 14:22:11 -1094.133299 31.3739 BFGS: 744 14:22:11 -1095.054384 31.9415 BFGS: 745 14:22:12 -1095.961075 32.4668 BFGS: 746 14:22:12 -1096.853743 32.9632 BFGS: 747 14:22:13 -1097.732312 33.4238 BFGS: 748 14:22:13 -1098.597368 33.8544 BFGS: 749 14:22:13 -1099.449076 34.2801 BFGS: 750 14:22:14 -1100.286706 34.6657 BFGS: 751 14:22:14 -1101.110015 35.0485 BFGS: 752 14:22:14 -1101.918310 35.3982 BFGS: 753 14:22:15 -1102.709745 35.7495 BFGS: 754 14:22:15 -1103.483035 36.0987 BFGS: 755 14:22:15 -1104.236366 36.4448 BFGS: 756 14:22:16 -1104.970450 36.8175 BFGS: 757 14:22:16 -1105.688296 37.1919 BFGS: 758 14:22:17 -1106.397461 37.5741 BFGS: 759 14:22:17 -1107.113393 37.9512 BFGS: 760 14:22:18 -1107.865125 38.2892 BFGS: 761 14:22:18 -1108.702468 38.5611 BFGS: 762 14:22:19 -1109.698382 38.6261 BFGS: 763 14:22:19 -1110.959974 38.4289 BFGS: 764 14:22:19 -1112.638708 37.7829 BFGS: 765 14:22:20 -1114.961050 36.4085 BFGS: 766 14:22:20 -1117.615459 34.3852 BFGS: 767 14:22:21 -1120.388111 32.0971 BFGS: 768 14:22:21 -1123.283149 29.8138 BFGS: 769 14:22:22 -1126.258936 27.8217 BFGS: 770 14:22:22 -1129.248029 26.2382 BFGS: 771 14:22:23 -1132.183755 25.1904 BFGS: 772 14:22:23 -1135.010901 24.6232 BFGS: 773 14:22:24 -1137.677566 24.5648 BFGS: 774 14:22:24 -1140.129515 24.9315 BFGS: 775 14:22:25 -1142.317573 25.8113 BFGS: 776 14:22:25 -1144.168582 26.9692 BFGS: 777 14:22:25 -1145.618959 28.8052 BFGS: 778 14:22:26 -1146.570127 30.3668 BFGS: 779 14:22:26 -1146.977115 31.9141 BFGS: 780 14:22:27 -1147.542632 30.8294 BFGS: 781 14:22:27 -1148.244031 34.7574 BFGS: 782 14:22:28 -1148.929745 32.4536 BFGS: 783 14:22:28 -1149.511514 32.3382 BFGS: 784 14:22:29 -1150.070385 32.4117 BFGS: 785 14:22:29 -1150.603145 32.4593 BFGS: 786 14:22:30 -1151.110018 32.4688 BFGS: 787 14:22:30 -1151.586849 32.5435 BFGS: 788 14:22:30 -1152.037646 32.5719 BFGS: 789 14:22:31 -1152.464918 32.6264 BFGS: 790 14:22:32 -1152.879024 32.5989 BFGS: 791 14:22:32 -1153.291543 32.5391 BFGS: 792 14:22:33 -1153.719764 32.4174 BFGS: 793 14:22:33 -1154.182126 32.5877 BFGS: 794 14:22:33 -1154.704653 32.7355 BFGS: 795 14:22:34 -1155.311559 32.8071 BFGS: 796 14:22:34 -1156.030624 32.8619 BFGS: 797 14:22:35 -1156.888199 32.7975 BFGS: 798 14:22:35 -1157.905574 32.7452 BFGS: 799 14:22:36 -1159.109408 32.5221 BFGS: 800 14:22:36 -1160.504775 32.3256 BFGS: 801 14:22:36 -1162.092168 31.8686 BFGS: 802 14:22:37 -1163.848546 31.4628 BFGS: 803 14:22:38 -1165.733279 30.6365 BFGS: 804 14:22:38 -1167.508955 30.0709 BFGS: 805 14:22:38 -1169.227581 28.9495 BFGS: 806 14:22:39 -1170.897472 28.7099 BFGS: 807 14:22:39 -1172.576073 26.9122 BFGS: 808 14:22:40 -1174.239230 27.9208 BFGS: 809 14:22:40 -1175.984820 24.9499 BFGS: 810 14:22:41 -1177.766078 26.4696 BFGS: 811 14:22:41 -1179.739510 24.9212 BFGS: 812 14:22:42 -1181.909356 25.6804 BFGS: 813 14:22:42 -1184.379644 25.7853 BFGS: 814 14:22:42 -1187.161765 26.4149 BFGS: 815 14:22:43 -1190.269102 26.3050 BFGS: 816 14:22:43 -1193.659051 26.9987 BFGS: 817 14:22:44 -1197.263595 27.2025 BFGS: 818 14:22:45 -1201.019679 27.4354 BFGS: 819 14:22:45 -1204.705722 26.7172 BFGS: 820 14:22:46 -1207.597686 25.2165 BFGS: 821 14:22:46 -1209.438635 25.9146 BFGS: 822 14:22:47 -1210.075642 27.2139 BFGS: 823 14:22:47 -1210.697404 29.0251 BFGS: 824 14:22:48 -1211.061614 28.3157 BFGS: 825 14:22:48 -1211.329408 28.0526 BFGS: 826 14:22:49 -1211.471374 26.2294 BFGS: 827 14:22:49 -1211.581102 26.4434 BFGS: 828 14:22:49 -1211.645674 25.2392 BFGS: 829 14:22:50 -1211.790926 25.8657 BFGS: 830 14:22:50 -1212.068573 26.7571 BFGS: 831 14:22:51 -1212.608095 26.6094 BFGS: 832 14:22:51 -1213.651194 24.2870 BFGS: 833 14:22:52 -1215.056716 19.1148 BFGS: 834 14:22:52 -1216.325860 13.9902 BFGS: 835 14:22:53 -1217.007669 15.3596 BFGS: 836 14:22:54 -1217.260138 11.4797 BFGS: 837 14:22:54 -1217.425034 11.6342 BFGS: 838 14:22:54 -1217.503167 10.1252 BFGS: 839 14:22:55 -1217.530156 11.1444 BFGS: 840 14:22:56 -1217.543019 11.1697 BFGS: 841 14:22:56 -1217.550587 11.5070 BFGS: 842 14:22:57 -1217.553814 11.5115 BFGS: 843 14:22:57 -1217.557261 11.5204 BFGS: 844 14:22:58 -1217.558004 11.4534 BFGS: 845 14:22:59 -1217.558575 11.4130 BFGS: 846 14:22:59 -1217.558765 11.3872 BFGS: 847 14:22:59 -1217.558884 11.3911 BFGS: 848 14:23:00 -1217.558901 11.3926 BFGS: 849 14:23:01 -1217.558920 11.4077 BFGS: 850 14:23:01 -1217.558937 11.4107 BFGS: 851 14:23:02 -1217.558997 11.4233 BFGS: 852 14:23:02 -1217.559137 11.4334 BFGS: 853 14:23:02 -1217.559521 11.4548 BFGS: 854 14:23:03 -1217.560508 11.4822 BFGS: 855 14:23:03 -1217.563114 11.5283 BFGS: 856 14:23:04 -1217.569913 11.5940 BFGS: 857 14:23:04 -1217.587716 11.6908 BFGS: 858 14:23:04 -1217.634072 11.8143 BFGS: 859 14:23:05 -1217.754037 11.9386 BFGS: 860 14:23:05 -1218.057019 11.9182 BFGS: 861 14:23:06 -1218.767795 16.7677 BFGS: 862 14:23:06 -1219.633491 19.6951 BFGS: 863 14:23:07 -1220.541742 20.6330 BFGS: 864 14:23:07 -1221.476409 20.1952 BFGS: 865 14:23:08 -1222.396405 18.6606 BFGS: 866 14:23:08 -1223.252174 16.1066 BFGS: 867 14:23:08 -1223.978835 12.6149 BFGS: 868 14:23:09 -1224.502751 8.2343 BFGS: 869 14:23:09 -1224.757635 5.6871 BFGS: 870 14:23:09 -1224.773810 5.7145 BFGS: 871 14:23:10 -1224.779265 5.7325 BFGS: 872 14:23:10 -1224.782444 5.7816 BFGS: 873 14:23:10 -1224.782694 5.7946 BFGS: 874 14:23:11 -1224.782856 5.8063 BFGS: 875 14:23:11 -1224.782920 5.8098 BFGS: 876 14:23:12 -1224.782955 5.8132 BFGS: 877 14:23:13 -1224.782959 5.8130 BFGS: 878 14:23:13 -1224.782975 5.8112 BFGS: 879 14:23:13 -1224.782995 5.8097 BFGS: 880 14:23:14 -1224.783063 5.8059 BFGS: 881 14:23:15 -1224.783223 5.8007 BFGS: 882 14:23:15 -1224.783661 5.7915 BFGS: 883 14:23:16 -1224.784790 5.7769 BFGS: 884 14:23:16 -1224.787763 5.7523 BFGS: 885 14:23:17 -1224.795527 5.7118 BFGS: 886 14:23:18 -1224.815844 5.6424 BFGS: 887 14:23:18 -1224.868842 5.5228 BFGS: 888 14:23:19 -1225.006621 5.3148 BFGS: 889 14:23:19 -1225.213875 5.1113 BFGS: 890 14:23:19 -1225.435293 4.9591 BFGS: 891 14:23:20 -1225.671831 5.2082 BFGS: 892 14:23:21 -1225.920076 5.4163 BFGS: 893 14:23:21 -1226.176655 5.5688 BFGS: 894 14:23:22 -1226.440837 5.6768 BFGS: 895 14:23:23 -1226.710357 5.7504 BFGS: 896 14:23:23 -1226.983684 5.8040 BFGS: 897 14:23:24 -1227.259658 5.8205 BFGS: 898 14:23:24 -1227.538454 5.8229 BFGS: 899 14:23:25 -1227.817934 5.8133 BFGS: 900 14:23:25 -1228.099441 5.7804 BFGS: 901 14:23:26 -1228.378566 5.7419 BFGS: 902 14:23:26 -1228.658993 5.6888 BFGS: 903 14:23:27 -1228.938290 5.6261 BFGS: 904 14:23:27 -1229.216104 5.5534 BFGS: 905 14:23:28 -1229.491434 5.4773 BFGS: 906 14:23:28 -1229.764448 5.3900 BFGS: 907 14:23:29 -1230.034665 5.2961 BFGS: 908 14:23:29 -1230.300650 5.2076 BFGS: 909 14:23:30 -1230.564565 5.1142 BFGS: 910 14:23:30 -1230.824325 5.0149 BFGS: 911 14:23:31 -1231.079777 4.9002 BFGS: 912 14:23:31 -1231.331397 4.8226 BFGS: 913 14:23:32 -1231.578530 4.7324 BFGS: 914 14:23:32 -1231.821226 4.6431 BFGS: 915 14:23:32 -1232.058610 4.5551 BFGS: 916 14:23:33 -1232.291374 4.4613 BFGS: 917 14:23:33 -1232.518684 4.3612 BFGS: 918 14:23:33 -1232.740711 4.2567 BFGS: 919 14:23:34 -1232.957178 4.1500 BFGS: 920 14:23:34 -1233.168726 4.0390 BFGS: 921 14:23:34 -1233.373910 3.9270 BFGS: 922 14:23:35 -1233.573335 3.8106 BFGS: 923 14:23:35 -1233.766977 3.6940 BFGS: 924 14:23:36 -1233.954387 3.5747 BFGS: 925 14:23:37 -1234.135652 3.4577 BFGS: 926 14:23:37 -1234.311367 3.3356 BFGS: 927 14:23:38 -1234.481397 3.2173 BFGS: 928 14:23:38 -1234.644749 3.0893 BFGS: 929 14:23:39 -1234.802953 2.9704 BFGS: 930 14:23:39 -1234.954532 2.8428 BFGS: 931 14:23:40 -1235.100218 2.7164 BFGS: 932 14:23:40 -1235.240378 2.5909 BFGS: 933 14:23:41 -1235.373900 2.4604 BFGS: 934 14:23:41 -1235.501709 2.3189 BFGS: 935 14:23:42 -1235.623098 2.1896 BFGS: 936 14:23:42 -1235.738379 2.0691 BFGS: 937 14:23:42 -1235.847641 1.9379 BFGS: 938 14:23:43 -1235.950918 1.7994 BFGS: 939 14:23:43 -1236.047855 1.6800 BFGS: 940 14:23:44 -1236.139080 1.5500 BFGS: 941 14:23:44 -1236.224313 1.4387 BFGS: 942 14:23:44 -1236.303683 1.3359 BFGS: 943 14:23:45 -1236.376761 1.2396 BFGS: 944 14:23:45 -1236.443910 1.1418 BFGS: 945 14:23:46 -1236.504948 1.0497 BFGS: 946 14:23:46 -1236.560078 0.9553 BFGS: 947 14:23:46 -1236.609109 0.8724 BFGS: 948 14:23:47 -1236.652379 0.7828 BFGS: 949 14:23:47 -1236.689563 0.7053 BFGS: 950 14:23:48 -1236.721105 0.6205 BFGS: 951 14:23:49 -1236.746731 0.5620 BFGS: 952 14:23:49 -1236.766831 0.5456 BFGS: 953 14:23:49 -1236.781079 0.5267 BFGS: 954 14:23:50 -1236.790145 0.5242 BFGS: 955 14:23:50 -1236.793617 0.4852 BFGS: 956 14:23:51 -1236.793823 0.4823 BFGS: 957 14:23:51 -1236.793954 0.4831 BFGS: 958 14:23:51 -1236.794093 0.4799 BFGS: 959 14:23:52 -1236.794220 0.4737 BFGS: 960 14:23:52 -1236.794283 0.4659 BFGS: 961 14:23:53 -1236.794311 0.4617 BFGS: 962 14:23:53 -1236.794323 0.4587 BFGS: 963 14:23:53 -1236.794328 0.4573 BFGS: 964 14:23:54 -1236.794330 0.4568 BFGS: 965 14:23:54 -1236.794331 0.4566 BFGS: 966 14:23:54 -1236.794331 0.4566 BFGS: 967 14:23:55 -1236.794331 0.4566 BFGS: 968 14:23:55 -1236.794331 0.4567 BFGS: 969 14:23:56 -1236.794331 0.4567 BFGS: 970 14:23:56 -1236.794331 0.4568 BFGS: 971 14:23:57 -1236.794331 0.4568 BFGS: 972 14:23:57 -1236.794331 0.4567 BFGS: 973 14:23:58 -1236.794331 0.4567 BFGS: 974 14:23:58 -1236.794331 0.4566 BFGS: 975 14:23:58 -1236.794331 0.4565 BFGS: 976 14:23:59 -1236.794332 0.4562 BFGS: 977 14:23:59 -1236.794334 0.4558 BFGS: 978 14:23:59 -1236.794338 0.4551 BFGS: 979 14:24:00 -1236.794350 0.4539 BFGS: 980 14:24:00 -1236.794380 0.4517 BFGS: 981 14:24:00 -1236.794459 0.4479 BFGS: 982 14:24:01 -1236.794664 0.4409 BFGS: 983 14:24:01 -1236.795195 0.5136 BFGS: 984 14:24:02 -1236.796542 0.7437 BFGS: 985 14:24:02 -1236.799790 1.0722 BFGS: 986 14:24:02 -1236.806705 1.4214 BFGS: 987 14:24:03 -1236.817861 1.5020 BFGS: 988 14:24:03 -1236.828416 1.0115 BFGS: 989 14:24:04 -1236.832352 0.3218 BFGS: 990 14:24:04 -1236.832946 0.0250 BFGS: 991 14:24:04 -1236.832964 0.0045 BFGS: 992 14:24:05 -1236.832965 0.0007 BFGS: 993 14:24:05 -1236.832965 0.0002 BFGS: 994 14:24:06 -1236.832965 0.0000 BFGS: 995 14:24:06 -1236.832965 0.0000 BFGS: 996 14:24:06 -1236.832965 0.0000 BFGS: 997 14:24:07 -1236.832965 0.0000 BFGS: 998 14:24:07 -1236.832965 0.0000 BFGS: 999 14:24:08 -1236.832965 0.0000 BFGS: 1000 14:24:08 -1236.832965 0.0000 BFGS: 1001 14:24:09 -1236.832965 0.0000 Minimization converged after 1001 steps. Maximum force component: 2.6841469117884838e-09 eV/Angstrom Maximum stress component: 1.9315135650696458e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.61110299 0.25 0.68013043] [0.88889701 0.75 0.18013043] [0.38889701 0.75 0.31986957] [0.11110299 0.25 0.81986957] [0.49179904 0.25 0.50560993] [0.00820096 0.75 0.00560993] [0.50820096 0.75 0.49439007] [0.99179904 0.25 0.99439007] [0.55834488 0.62340914 0.44266279] [0.94165512 0.37659086 0.94266279] [0.44165512 0.12340914 0.55733721] [0.05834488 0.87659086 0.05733721] [0.44165512 0.37659086 0.55733721] [0.05834488 0.62340914 0.05733721] [0.55834488 0.87659086 0.44266279] [0.94165512 0.12340914 0.94266279] [0.11540677 0.25 0.5893177 ] [0.38459323 0.75 0.0893177 ] [0.88459323 0.75 0.4106823 ] [0.61540677 0.25 0.9106823 ] [0.54677047 0.25 0.12294766] [0.95322953 0.75 0.62294766] [0.45322953 0.75 0.87705234] [0.04677047 0.25 0.37705234] [0.58569211 0.25 0.41222453] [0.91430789 0.75 0.91222453] [0.41430789 0.75 0.58777547] [0.08569211 0.25 0.08777547] [0.7633244 0.00202595 0.5194909 ] [0.7366756 0.99797405 0.0194909 ] [0.2366756 0.50202595 0.4805091 ] [0.2633244 0.49797405 0.9805091 ] [0.2366756 0.99797405 0.4805091 ] [0.2633244 0.00202595 0.9805091 ] [0.7633244 0.49797405 0.5194909 ] [0.7366756 0.50202595 0.0194909 ]] cellpar = Cell([[2.602459031235794, -7.642250979916933e-35, 0.0], [-1.4504910377691131e-34, 2.4527399239778234, 0.0], [0.0, 0.0, 9.705653136281601]]) forces = [[-2.57053175e-09 4.64368953e-29 -2.43033902e-09] [ 2.57053175e-09 -7.54849492e-44 -2.43033902e-09] [ 2.57053175e-09 -4.64368953e-29 2.43033902e-09] [-2.57053175e-09 7.54849492e-44 2.43033902e-09] [-2.04638655e-10 -6.19158604e-29 2.00503306e-09] [ 2.04638655e-10 1.23831721e-28 2.00503306e-09] [ 2.04638655e-10 -6.00931636e-45 -2.00503306e-09] [-2.04638655e-10 -6.57856016e-29 -2.00503306e-09] [ 1.36304304e-10 -3.65927573e-10 -9.20780908e-10] [-1.36304304e-10 3.65927573e-10 -9.20780908e-10] [-1.36304304e-10 -3.65927573e-10 9.20780908e-10] [ 1.36304304e-10 3.65927573e-10 9.20780908e-10] [-1.36304304e-10 3.65927573e-10 9.20780908e-10] [ 1.36304304e-10 -3.65927573e-10 9.20780908e-10] [ 1.36304304e-10 3.65927573e-10 -9.20780908e-10] [-1.36304304e-10 -3.65927573e-10 -9.20780908e-10] [ 2.68414691e-09 1.54789651e-29 -1.35225757e-10] [-2.68414691e-09 -3.09579302e-29 -1.35225757e-10] [-2.68414691e-09 -4.64368953e-29 1.35225757e-10] [ 2.68414691e-09 7.73948255e-30 1.35225757e-10] [-1.86261515e-09 5.46966247e-44 -8.18497276e-10] [ 1.86261515e-09 -5.46966247e-44 -8.18497276e-10] [ 1.86261515e-09 -5.46966247e-44 8.18497276e-10] [-1.86261515e-09 7.73948255e-30 8.18497276e-10] [ 1.83837661e-09 -6.19158604e-29 -2.36837357e-09] [-1.83837661e-09 3.09579302e-29 -2.36837357e-09] [-1.83837661e-09 5.39848478e-44 2.36837357e-09] [ 1.83837661e-09 -5.39848478e-44 2.36837357e-09] [ 8.70932549e-10 1.28942992e-09 4.67167159e-10] [-8.70932549e-10 -1.28942992e-09 4.67167159e-10] [-8.70932549e-10 1.28942992e-09 -4.67167159e-10] [ 8.70932549e-10 -1.28942992e-09 -4.67167159e-10] [-8.70932549e-10 -1.28942992e-09 -4.67167159e-10] [ 8.70932549e-10 1.28942992e-09 -4.67167159e-10] [ 8.70932549e-10 -1.28942992e-09 4.67167159e-10] [-8.70932549e-10 1.28942992e-09 4.67167159e-10]] stress = [-1.93151357e-10 1.62672253e-10 -1.79976529e-10 0.00000000e+00 0.00000000e+00 -1.97735668e-30] energy per atom = -34.35647123759615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0